Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate

C15H17Cl2NO3 — CID 789224

IUPACethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyYGBMWNHTQVMKMU-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.40
Rot. Bonds4

About Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate

Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate (PubChem CID 789224) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate
PubChem CID789224
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.20 g/mol
Exact Mass329.06
IUPAC Nameethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyYGBMWNHTQVMKMU-UHFFFAOYSA-N
XLogP3.40
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate?
The IUPAC name of Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate (CID 789224) is ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate?
The canonical SMILES for Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate is CCOC(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)Cl)Cl.
What is the InChIKey of Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate?
The InChIKey is YGBMWNHTQVMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate?
Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate is sourced from PubChem (CID 789224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).